ethyl 4-ethyl-2-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-5-methylthiophene-3-carboxylate

C22H31N3O5S — CID 55304259

About ethyl 4-ethyl-2-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-5-methylthiophene-3-carboxylate

ethyl 4-ethyl-2-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-5-methylthiophene-3-carboxylate (PubChem CID 55304259) has the molecular formula C22H31N3O5S and a molecular weight of 449.57 g/mol. Its IUPAC name is ethyl 4-ethyl-2-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-ethyl-2-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-5-methylthiophene-3-carboxylate
• PubChem CID: 55304259
• Molecular Formula: C22H31N3O5S
• Molecular Weight: 449.57 g/mol
• Exact Mass: 449.20
• IUPAC Name: ethyl 4-ethyl-2-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-5-methylthiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CN2C(=O)NC3(CCC(CC)CC3)C2=O)sc(C)c1CC
• InChI: InChI=1S/C22H31N3O5S/c1-5-14-8-10-22(11-9-14)20(28)25(21(29)24-22)12-16(26)23-18-17(19(27)30-7-3)15(6-2)13(4)31-18/h14H,5-12H2,1-4H3,(H,23,26)(H,24,29)
• InChIKey: HPWWYGRORYPEFS-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.57
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-2-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-5-methylthiophene-3-carboxylate?

The IUPAC name of ethyl 4-ethyl-2-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-5-methylthiophene-3-carboxylate (CID 55304259) is ethyl 4-ethyl-2-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-5-methylthiophene-3-carboxylate.

What is the SMILES notation for ethyl 4-ethyl-2-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-5-methylthiophene-3-carboxylate?

The canonical SMILES for ethyl 4-ethyl-2-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-5-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN2C(=O)NC3(CCC(CC)CC3)C2=O)sc(C)c1CC.

What is the InChIKey of ethyl 4-ethyl-2-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-5-methylthiophene-3-carboxylate?

The InChIKey is HPWWYGRORYPEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5S/c1-5-14-8-10-22(11-9-14)20(28)25(21(29)24-22)12-16(26)23-18-17(19(27)30-7-3)15(6-2)13(4)31-18/h14H,5-12H2,1-4H3,(H,23,26)(H,24,29).

What are the key properties of ethyl 4-ethyl-2-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-5-methylthiophene-3-carboxylate?

ethyl 4-ethyl-2-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-5-methylthiophene-3-carboxylate has a molecular weight of 449.57 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-ethyl-2-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 55304259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).